ergo
SquareFuncIntegrator Struct Reference

Provides temporary storage for compute_integral_of_square_of_basis_func. More...

#include <basisinfo.h>

Public Member Functions

 SquareFuncIntegrator ()
 
 ~SquareFuncIntegrator ()
 
ergo_real computeIntegralOfSquareOfBasisFunc (const IntegralInfo &integralInfo, BasisFuncStruct *basisFunc, int use_6_d_funcs)
 
ergo_real getShellFactor (const IntegralInfo &integralInfo, ergo_real exponent, int shellType, int use_6_d_funcs)
 

Public Attributes

const int MAX_NO_OF_PRIMS
 
DistributionSpecStructlist
 
DistributionSpecStructproductlist
 

Detailed Description

Provides temporary storage for compute_integral_of_square_of_basis_func.

Stack used to be the storage but many operating systems do not like to allocate so much space for stack, particularly when many threads are present.

Constructor & Destructor Documentation

◆ SquareFuncIntegrator()

SquareFuncIntegrator::SquareFuncIntegrator ( )
inline

References list, MAX_NO_OF_PRIMS, and productlist.

◆ ~SquareFuncIntegrator()

SquareFuncIntegrator::~SquareFuncIntegrator ( )
inline

References list, and productlist.

Member Function Documentation

◆ computeIntegralOfSquareOfBasisFunc()

ergo_real SquareFuncIntegrator::computeIntegralOfSquareOfBasisFunc ( const IntegralInfo integralInfo,
BasisFuncStruct basisFunc,
int  use_6_d_funcs 
)

◆ getShellFactor()

Member Data Documentation

◆ list

◆ MAX_NO_OF_PRIMS

const int SquareFuncIntegrator::MAX_NO_OF_PRIMS

◆ productlist


The documentation for this struct was generated from the following files: